1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate

C19H24Cl2N2O5 — CID 146435031

IUPAC1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(N(Cc2ccc(Cl)cc2)C(=O)CCl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24Cl2N2O5/c1-18(2,3)28-17(26)22-11-19(12-22,16(25)27-4)23(15(24)9-20)10-13-5-7-14(21)8-6-13/h5-8H,9-12H2,1-4H3
InChIKeyOXBUGAIPWIZUBS-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.07
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate (PubChem CID 146435031) has the molecular formula C19H24Cl2N2O5 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate
PubChem CID146435031
Molecular FormulaC19H24Cl2N2O5
Molecular Weight431.32 g/mol
Exact Mass430.11
IUPAC Name1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(N(Cc2ccc(Cl)cc2)C(=O)CCl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24Cl2N2O5/c1-18(2,3)28-17(26)22-11-19(12-22,16(25)27-4)23(15(24)9-20)10-13-5-7-14(21)8-6-13/h5-8H,9-12H2,1-4H3
InChIKeyOXBUGAIPWIZUBS-UHFFFAOYSA-N
XLogP3.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate
CID 154703081
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 162691225
2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141026
tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
CID 118903335
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
CID 146465182
tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
CID 146465156
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate
CID 130439975
2-chloro-N-[(4-chlorophenyl)methyl]-N-methoxyacetamide
CID 166406350

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate (CID 146435031) is 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate is COC(=O)C1(N(Cc2ccc(Cl)cc2)C(=O)CCl)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate?
The InChIKey is OXBUGAIPWIZUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O5/c1-18(2,3)28-17(26)22-11-19(12-22,16(25)27-4)23(15(24)9-20)10-13-5-7-14(21)8-6-13/h5-8H,9-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate has a molecular weight of 431.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]azetidine-1,3-dicarboxylate is sourced from PubChem (CID 146435031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).